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ASINEX-ZINC01330763

 MMsINC code: MMs00237420
Type: Neutral
Formula: C22H19N5O4
SMILES:   O(C)c1ccc(-n2ncc3c2N=CN(CC(=O)Nc2ccc(cc2)C(=O)C)C3=O)cc1
InChI:   InChI=1/C22H19N5O4/c1-14(28)15-3-5-16(6-4-15)25-20(29)12-26-13-23-21-19(22(26)30)11-24-27(21)17-7-9-18(31-2)10-8-17/h3-11,13H,12H2,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -4.80599  SlogP: 2.8378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541369  Sterimol/B1: 3.11795  Sterimol/B2: 3.70015  Sterimol/B3: 4.80233
  Sterimol/B4: 7.56893  Sterimol/L: 20.994 
 
 Surface and Volume Properties
  Accessible surface: 696.046  Positive charged surface: 436.246  Negative charged surface: 259.799  Volume: 381.25
  Hydrophobic surface: 528.593  Hydrophilic surface: 167.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.